CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178639_s0_p7 (94749)

Formula C₄₂H₇₇NO₁₀P

MW 787.04

InChIKey REOFMXHNUCDXCP-LLSCLUAYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 133

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 44

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 9.23

logP 10.3451

PSA 183.11

MR 223.362

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -670.88033

PM7_Total_Energy_ev -9521.20804

PM7_Electronic_Energy_ev -128505.46311

PM7_Dipole_Debye 29.46129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.949

PM7_LUMO_Energy_ev 2.125

PM7_COSMO_Area_square_ang 726.59

PM7_COSMO_Volue_cubic_ang 1095.1

PM7_Electron_Affinity_ev -2.125

PM7_Ionization_Energy_ev 5.949

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -1.912

PM7_Electronigativity_ev 1.912

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 0.4527797869705227

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hexadecanoyloxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCC/C=C/C/C=CCCCCC

InChI 1/C42H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,38-39H,3-10,12,14-16,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H77NO10P/h43H/q-1

InChI_3D 1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,38-39H,3-10,12,14-16,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b13-11-,18-17-/t38-,39+/m1/s1

AuxInfo 1/1/N:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,37,2,4,12,18,36,23,27,34,31,32,28,29,24,25,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27s28;s29;s30;s32;s33;s34;s35s36;;;;s7s38;s39s40;s41;d5;d6;d7;;s7;;s5s39;s6s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;11.134,4.9641,0;18,2.4641,0;2,-5.1962,0;11.134,19.9641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;11.134,5.9641,0;1.5,-4.3301,0;11.134,18.9641,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;11.134,6.9641,0;1,-3.4641,0;11.134,17.9641,0;2.5,2.5981,0;6.5,2.5981,0;11.134,7.9641,0;11.134,16.9641,0;3.5,2.5981,0;5.5,2.5981,0;11.134,8.9641,0;11.134,15.9641,0;4.5,2.5981,0;11.134,9.9641,0;11.134,14.9641,0;11.134,10.9641,0;11.134,13.9641,0;11.134,11.9641,0;11.134,12.9641,0;17,3.4641,0;11,3.4641,0;13,3.4641,0;18,3.4641,0;12,3.4641,0;19,3.4641,0;10,1.7321,0;10.2679,4.4641,0;17.134,1.9641,0;15,4.4641,0;18.866,1.9641,0;15,2.4641,0;10,3.4641,0;12,4.4641,0;16,3.4641,0;14,3.4641,0;15,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.634,19.9641,0;11.634,19.9641,0;11.134,20.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,2.0981,0;8.5,3.0981,0;10.634,5.9641,0;11.634,5.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;11.634,18.9641,0;10.634,18.9641,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;10.634,6.9641,0;11.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;11.634,17.9641,0;10.634,17.9641,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;10.634,7.9641,0;11.634,7.9641,0;11.634,16.9641,0;10.634,16.9641,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;10.634,8.9641,0;11.634,8.9641,0;11.634,15.9641,0;10.634,15.9641,0;4.5,2.0981,0;4.5,3.0981,0;10.634,9.9641,0;11.634,9.9641,0;11.634,14.9641,0;10.634,14.9641,0;10.634,10.9641,0;11.634,10.9641,0;11.634,13.9641,0;10.634,13.9641,0;10.634,11.9641,0;11.634,11.9641,0;11.634,12.9641,0;10.634,12.9641,0;17,2.9641,0;17,3.9641,0;11,2.9641,0;11,3.9641,0;13,3.9641,0;13,2.9641,0;18,3.9641,0;12,2.9641,0;19,3.9641,0;19,2.9641,0;19.5,3.4641,0;

Duplicates ChEBI178639_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178639_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178639_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178639_s0_p7.sdf

Formula	C₄₂H₇₇NO₁₀P
MW	787.04
InChIKey	REOFMXHNUCDXCP-LLSCLUAYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	133
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	44
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	9.23
logP	10.3451
PSA	183.11
MR	223.362
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-670.88033
PM7_Total_Energy_ev	-9521.20804
PM7_Electronic_Energy_ev	-128505.46311
PM7_Dipole_Debye	29.46129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.949
PM7_LUMO_Energy_ev	2.125
PM7_COSMO_Area_square_ang	726.59
PM7_COSMO_Volue_cubic_ang	1095.1
PM7_Electron_Affinity_ev	-2.125
PM7_Ionization_Energy_ev	5.949
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-1.912
PM7_Electronigativity_ev	1.912
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	0.4527797869705227
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hexadecanoyloxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCC/C=C/C/C=CCCCCC
InChI	1/C42H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,38-39H,3-10,12,14-16,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/fC42H77NO10P/h43H/q-1
InChI_3D	1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,38-39H,3-10,12,14-16,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/p+1/b13-11-,18-17-/t38-,39+/m1/s1
AuxInfo	1/1/N:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,37,2,4,12,18,36,23,27,34,31,32,28,29,24,25,19,20,13,14,39,40,38,42,41,5,6,7,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27s28;s29;s30;s32;s33;s34;s35s36;;;;s7s38;s39s40;s41;d5;d6;d7;;s7;;s5s39;s6s42;s38;s40;d47s49s52s53;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;11.134,4.9641,0;18,2.4641,0;2,-5.1962,0;11.134,19.9641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;11.134,5.9641,0;1.5,-4.3301,0;11.134,18.9641,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;11.134,6.9641,0;1,-3.4641,0;11.134,17.9641,0;2.5,2.5981,0;6.5,2.5981,0;11.134,7.9641,0;11.134,16.9641,0;3.5,2.5981,0;5.5,2.5981,0;11.134,8.9641,0;11.134,15.9641,0;4.5,2.5981,0;11.134,9.9641,0;11.134,14.9641,0;11.134,10.9641,0;11.134,13.9641,0;11.134,11.9641,0;11.134,12.9641,0;17,3.4641,0;11,3.4641,0;13,3.4641,0;18,3.4641,0;12,3.4641,0;19,3.4641,0;10,1.7321,0;10.2679,4.4641,0;17.134,1.9641,0;15,4.4641,0;18.866,1.9641,0;15,2.4641,0;10,3.4641,0;12,4.4641,0;16,3.4641,0;14,3.4641,0;15,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.634,19.9641,0;11.634,19.9641,0;11.134,20.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,2.0981,0;8.5,3.0981,0;10.634,5.9641,0;11.634,5.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;11.634,18.9641,0;10.634,18.9641,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;10.634,6.9641,0;11.634,6.9641,0;1.433,-3.2141,0;.567,-3.7141,0;11.634,17.9641,0;10.634,17.9641,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;10.634,7.9641,0;11.634,7.9641,0;11.634,16.9641,0;10.634,16.9641,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;10.634,8.9641,0;11.634,8.9641,0;11.634,15.9641,0;10.634,15.9641,0;4.5,2.0981,0;4.5,3.0981,0;10.634,9.9641,0;11.634,9.9641,0;11.634,14.9641,0;10.634,14.9641,0;10.634,10.9641,0;11.634,10.9641,0;11.634,13.9641,0;10.634,13.9641,0;10.634,11.9641,0;11.634,11.9641,0;11.634,12.9641,0;10.634,12.9641,0;17,2.9641,0;17,3.9641,0;11,2.9641,0;11,3.9641,0;13,3.9641,0;13,2.9641,0;18,3.9641,0;12,2.9641,0;19,3.9641,0;19,2.9641,0;19.5,3.4641,0;
Duplicates	ChEBI178639_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178639_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178639_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178639_s0_p7.sdf